N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine

C20H24F5N3 — CID 167149151

IUPACN-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine
SMILESC=C/C=C(\C=C/CCCC/N=C/CC(F)(F)F)c1cnc(C2CC(F)(F)C2)[nH]1
InChIInChI=1S/C20H24F5N3/c1-2-7-15(8-5-3-4-6-10-26-11-9-20(23,24)25)17-14-27-18(28-17)16-12-19(21,22)13-16/h2,5,7-8,11,14,16H,1,3-4,6,9-10,12-13H2,(H,27,28)/b8-5-,15-7+,26-11+
InChIKeyOPISCWGOXNXRGJ-GMSBMUHUSA-N
MW401.42 g/mol
LogP6.24
Rot. Bonds10

About N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine

N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine (PubChem CID 167149151) has the molecular formula C20H24F5N3 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine.

Molecular Properties

Compound NameN-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine
PubChem CID167149151
Molecular FormulaC20H24F5N3
Molecular Weight401.42 g/mol
Exact Mass401.19
IUPAC NameN-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine
SMILESC=C/C=C(\C=C/CCCC/N=C/CC(F)(F)F)c1cnc(C2CC(F)(F)C2)[nH]1
InChIInChI=1S/C20H24F5N3/c1-2-7-15(8-5-3-4-6-10-26-11-9-20(23,24)25)17-14-27-18(28-17)16-12-19(21,22)13-16/h2,5,7-8,11,14,16H,1,3-4,6,9-10,12-13H2,(H,27,28)/b8-5-,15-7+,26-11+
InChIKeyOPISCWGOXNXRGJ-GMSBMUHUSA-N
XLogP6.24
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine?
The IUPAC name of N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine (CID 167149151) is N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine.
What is the SMILES notation for N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine?
The canonical SMILES for N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine is C=C/C=C(\C=C/CCCC/N=C/CC(F)(F)F)c1cnc(C2CC(F)(F)C2)[nH]1.
What is the InChIKey of N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine?
The InChIKey is OPISCWGOXNXRGJ-GMSBMUHUSA-N. The full InChI is InChI=1S/C20H24F5N3/c1-2-7-15(8-5-3-4-6-10-26-11-9-20(23,24)25)17-14-27-18(28-17)16-12-19(21,22)13-16/h2,5,7-8,11,14,16H,1,3-4,6,9-10,12-13H2,(H,27,28)/b8-5-,15-7+,26-11+.
What are the key properties of N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine?
N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine has a molecular weight of 401.42 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,7E)-7-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]deca-5,7,9-trienyl]-3,3,3-trifluoropropan-1-imine is sourced from PubChem (CID 167149151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).